Matches any text strings used to describe a molecule.
Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 3 results

Search term: BWAQTKMFCCUVOJ (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
30786265

Double-bond stereo

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h18,20,37,40-45,48-50H,3-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1
C45H87O19P31025.08223400
24767940

Double-bond stereo

3 of 7 defined stereocentres - 3/7 defined
InChI=1/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h18,20,37,40-45,48-50H,3-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b20-18-/t37-,40?,41?,42?,43+,44?,45+/m1/s1
C45H87O19P31025.08221100
30786175

Charge

Double-bond stereo

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C45H87O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h18,20,37,40-45,48-50H,3-17,19,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/p-5/b20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1
C45H82O19P31020.04521100

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